P3WO9

Alexandria ALEX

Alex-ID: agm005997953 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

P3WO9

Alex-ID

agm005997953

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

369.37

Å³

晶胞参数 a

6.7299

晶胞参数 b

7.7195

晶胞参数 c

8.6455

α 角

74.07

β 角

67.09

γ 角

64.16

组成

元素组成（原子分数）

组成信息

化学式

P3WO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4757

eV/atom

校正后总能量

-211.9806

原始总能量

-190.6373

电子结构

间接带隙

3.7635

直接带隙

3.8069

费米能级态密度

0.0000

总磁矩

6.0000

μB

其他信息

原型 ID

AB3C9_269_spg9

分解产物

P3WO9

计算时间

2023-08-10 06:52:47.824079

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997953).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005997953
data_agm005997953
_cell_length_a     6.72993
_cell_length_b     7.71951
_cell_length_c     8.64554
_cell_angle_alpha  74.06583
_cell_angle_beta   67.09440
_cell_angle_gamma  64.15719
_cell_volume       369.36679
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  P1 P 0.80756 0.53809 0.66863 1.00000
  P2 P 0.98572 0.03809 0.16863 1.00000
  P3 P 0.00407 0.96013 0.82766 1.00000
  P4 P 0.20814 0.46013 0.32766 1.00000
  P5 P 0.57505 0.25186 0.73468 1.00000
  P6 P 0.43842 0.75186 0.23468 1.00000
  W1 W 0.01161 0.49934 0.99843 1.00000
  W2 W 0.49062 0.99934 0.49843 1.00000
  O1 O 0.33478 0.24490 0.33735 1.00000
  O2 O 0.08298 0.74490 0.83735 1.00000
  O3 O 0.37589 0.33322 0.88513 1.00000
  O4 O 0.40576 0.83322 0.38513 1.00000
  O5 O 0.16026 0.05470 0.69330 1.00000
  O6 O 0.09175 0.55470 0.19330 1.00000
  O7 O 0.66843 0.70384 0.09941 1.00000
  O8 O 0.52832 0.20384 0.59941 1.00000
  O9 O 0.83709 0.95581 0.32372 1.00000
  O10 O 0.88337 0.45581 0.82372 1.00000
  O11 O 0.63511 0.74225 0.66061 1.00000
  O12 O 0.96203 0.24225 0.16061 1.00000
  O13 O 0.38665 0.55648 0.30386 1.00000
  O14 O 0.75300 0.05648 0.80386 1.00000
  O15 O 0.71538 0.39403 0.63763 1.00000
  O16 O 0.25296 0.89403 0.13763 1.00000
  O17 O 0.93792 0.02285 0.00743 1.00000
  O18 O 0.03179 0.52285 0.50743 1.00000

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